Au34-: A fluxional core-shell cluster

Xiao Gu, Satya Bulusu, Xi Li, X. C. Zeng, Jun Li, X. G. Gong, Lai Sheng Wang

Research output: Contribution to journalArticle

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Abstract

Among the large Aun- clusters for n > 20, the photoelectron spectra of Au34- exhibit the largest energy gap (0.94 eV) with well-resolved spectral features, making it a good candidate for structural consideration in conjunction with theoretical studies. Extensive structural searches at several levels of density functional and ab initio theory revealed that the low-lying isomers of Au34- can be characterized as fluxional core-shell type structures with 4 or 3 inner atoms and 30 or 31 outer atoms, i.e., Au4@Au30- and Au3@Au31-, respectively. Detailed comparisons between theoretical and photoelectron results suggest that the most probable ground state structures of Au34- are of the Au 4@Au30- type. The 30 outer atoms seem to be disordered or fluxional, giving rise to a number of low-lying isomers with very close energies and simulated photoelectron spectra. The fluxional nature of the outer layer in large gold clusters or nanoparticles may have important implications for their remarkable catalytic activities.

Original languageEnglish (US)
Pages (from-to)8228-8232
Number of pages5
JournalJournal of Physical Chemistry C
Volume111
Issue number23
DOIs
StatePublished - Jun 14 2007

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Photoelectrons
photoelectrons
Isomers
Atoms
isomers
atoms
Gold
Ground state
catalytic activity
Catalyst activity
Energy gap
gold
Nanoparticles
nanoparticles
ground state
energy

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Gu, X., Bulusu, S., Li, X., Zeng, X. C., Li, J., Gong, X. G., & Wang, L. S. (2007). Au34-: A fluxional core-shell cluster. Journal of Physical Chemistry C, 111(23), 8228-8232. https://doi.org/10.1021/jp071960b

Au34- : A fluxional core-shell cluster. / Gu, Xiao; Bulusu, Satya; Li, Xi; Zeng, X. C.; Li, Jun; Gong, X. G.; Wang, Lai Sheng.

In: Journal of Physical Chemistry C, Vol. 111, No. 23, 14.06.2007, p. 8228-8232.

Research output: Contribution to journalArticle

Gu, X, Bulusu, S, Li, X, Zeng, XC, Li, J, Gong, XG & Wang, LS 2007, 'Au34-: A fluxional core-shell cluster', Journal of Physical Chemistry C, vol. 111, no. 23, pp. 8228-8232. https://doi.org/10.1021/jp071960b
Gu X, Bulusu S, Li X, Zeng XC, Li J, Gong XG et al. Au34-: A fluxional core-shell cluster. Journal of Physical Chemistry C. 2007 Jun 14;111(23):8228-8232. https://doi.org/10.1021/jp071960b
Gu, Xiao ; Bulusu, Satya ; Li, Xi ; Zeng, X. C. ; Li, Jun ; Gong, X. G. ; Wang, Lai Sheng. / Au34- : A fluxional core-shell cluster. In: Journal of Physical Chemistry C. 2007 ; Vol. 111, No. 23. pp. 8228-8232.
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